GENERAL INFO

Title: 000231162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.905014254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0997 1.2719 1.2858 2.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2573 -104.0004 -96.4977 -5.7598 -0.3952 -1.2778

JOB |

Energies

Energy Value Units
SCF Done: -841.905038944 Eh
Zero-point correction 0.260918 Eh
Thermal correction to Energy 0.279929 Eh
Thermal correction to Enthalpy 0.280873 Eh
Thermal correction to Gibbs Free Energy 0.212721 Eh
Sum of electronic and zero-point Energies -841.644121 Eh
Sum of electronic and thermal Energies -841.625110 Eh
Sum of electronic and thermal Enthalpies -841.624166 Eh
Sum of electronic and thermal Free Energies -841.692318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2038 1.4286 -0.8838 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5810 -103.9072 -96.5121 7.4348 0.5283 -0.5174

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